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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:55 UTC

Update Date

2023-02-21 17:28:35 UTC

HMDB ID

HMDB0041216

Secondary Accession Numbers

HMDB41216

Metabolite Identification

Common Name

2,6-Dimethyl-7-octene-2,6-diol

Description

2,6-Dimethyl-7-octene-2,6-diol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,6-Dimethyl-7-octene-2,6-diol has been detected, but not quantified in, alcoholic beverages and fruits. This could make 2,6-dimethyl-7-octene-2,6-diol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Dimethyl-7-octene-2,6-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041216
     RDKit          3D
2,6-Dimethyl-7-octene-2,6-diol
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.3448    0.9697    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.1073    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -0.4529    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.5903   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -1.4944    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -1.0529   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -0.0339   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.7702   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    0.1487   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -0.5798   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    0.8213    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    1.1095   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.3579    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    1.2654    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.1879    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.5901   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    0.3310   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    0.6271   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -2.2459   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -1.8250    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.5129   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    0.3372    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.8041   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -1.1718   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -1.6404    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -1.4321    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.9232   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    0.1590   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.9272    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.4347    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.7412    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    2.0016   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END

HMDB0041216
     RDKit          3D
2,6-Dimethyl-7-octene-2,6-diol
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.3448    0.9697    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.1073    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -0.4529    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.5903   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -1.4944    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -1.0529   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -0.0339   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.7702   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    0.1487   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -0.5798   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    0.8213    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    1.1095   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.3579    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    1.2654    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.1879    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.5901   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    0.3310   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    0.6271   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -2.2459   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -1.8250    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.5129   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    0.3372    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.8041   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -1.1718   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -1.6404    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -1.4321    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.9232   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    0.1590   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.9272    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.4347    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.7412    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    2.0016   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3,7-dimethylocta-1-en-3,7-diol                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -2.461  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.461  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.357  -5.954   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.897  -3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   12                                             
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10    7                                                            
CONECT   11    3                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0041216
HETATM    1  C1  UNL     1       3.345   0.970   1.927  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.424   0.107   1.546  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.411  -0.453   0.193  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.837   0.590  -0.799  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.343  -1.494   0.125  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.063  -1.053  -0.124  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.051  -0.034  -0.047  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.330  -0.770  -0.385  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.529   0.149  -0.342  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.808  -0.580  -0.679  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.699   0.821   0.989  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.341   1.110  -1.348  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.319   1.358   2.931  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.102   1.265   1.223  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.665  -0.188   2.255  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.500   1.590  -0.500  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.606   0.331  -1.848  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.965   0.627  -0.751  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.009  -2.246  -0.428  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.861  -1.825   0.636  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.026  -1.513  -1.108  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.157   0.337   0.999  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.100   0.804  -0.730  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.275  -1.172  -1.421  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.487  -1.640   0.280  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.904  -1.432   0.016  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.819  -0.923  -1.731  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.637   0.159  -0.515  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.533   1.927   0.864  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.040   0.435   1.776  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.757   0.741   1.349  1.00  0.00           H  
HETATM   32  H20 UNL     1      -2.209   2.002  -0.966  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5    6
CONECT    4   16   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   11   12
CONECT   10   26   27   28
CONECT   11   29   30   31
CONECT   12   32
END

HMDB0041216
     RDKit          3D
2,6-Dimethyl-7-octene-2,6-diol
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.3448    0.9697    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.1073    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -0.4529    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.5903   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -1.4944    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -1.0529   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -0.0339   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.7702   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    0.1487   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -0.5798   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    0.8213    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    1.1095   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.3579    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    1.2654    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.1879    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.5901   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    0.3310   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    0.6271   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -2.2459   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -1.8250    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.5129   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    0.3372    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.8041   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -1.1718   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -1.6404    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -1.4321    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.9232   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    0.1590   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.9272    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.4347    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.7412    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    2.0016   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,7-Dimethyl-1-octene-3,7-diol	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.268

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

2,6-dimethyloct-7-ene-2,6-diol

Traditional Name

2,6-dimethyloct-7-ene-2,6-diol

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCCC(C)(O)C=C

InChI Identifier

InChI=1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3

InChI Key

SRPFYGUVQUDURC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0041216)

Food

Fruit

Berry

Grape (FooDB: FOOD00369)
Common grape (FooDB: FOOD00204)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	51 - 52 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.28 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.58	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	18.34	ChemAxon
pKa (Strongest Basic)	-0.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.19 m³·mol⁻¹	ChemAxon
Polarizability	20.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.307	31661259
DarkChem	[M-H]-	137.862	31661259
DeepCCS	[M+H]+	143.251	30932474
DeepCCS	[M-H]-	139.424	30932474
DeepCCS	[M-2H]-	176.989	30932474
DeepCCS	[M+Na]+	152.527	30932474
AllCCS	[M+H]+	143.3	32859911
AllCCS	[M+H-H2O]+	139.4	32859911
AllCCS	[M+NH4]+	146.9	32859911
AllCCS	[M+Na]+	148.0	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	147.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethyl-7-octene-2,6-diol	CC(C)(O)CCCC(C)(O)C=C	1950.5	Standard polar	33892256
2,6-Dimethyl-7-octene-2,6-diol	CC(C)(O)CCCC(C)(O)C=C	1193.6	Standard non polar	33892256
2,6-Dimethyl-7-octene-2,6-diol	CC(C)(O)CCCC(C)(O)C=C	1233.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethyl-7-octene-2,6-diol,1TMS,isomer #1	C=CC(C)(O)CCCC(C)(C)O[Si](C)(C)C	1352.6	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,6-diol,1TMS,isomer #2	C=CC(C)(CCCC(C)(C)O)O[Si](C)(C)C	1353.4	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,6-diol,2TMS,isomer #1	C=CC(C)(CCCC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	1434.5	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,6-diol,1TBDMS,isomer #1	C=CC(C)(O)CCCC(C)(C)O[Si](C)(C)C(C)(C)C	1580.8	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,6-diol,1TBDMS,isomer #2	C=CC(C)(CCCC(C)(C)O)O[Si](C)(C)C(C)(C)C	1600.6	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,6-diol,2TBDMS,isomer #1	C=CC(C)(CCCC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1907.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9200000000-7a23b22c6f0096149ec2	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol GC-MS (2 TMS) - 70eV, Positive	splash10-0fhl-6922000000-d9f01a6597bb6eda9ff7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 10V, Positive-QTOF	splash10-0a4r-1900000000-ef10878f4b96fb95ddb6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 20V, Positive-QTOF	splash10-052r-6900000000-7e7b114a6993a2e2db08	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 40V, Positive-QTOF	splash10-00m0-9200000000-4df74a95b6d251bd0789	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 10V, Negative-QTOF	splash10-00di-0900000000-d7d15630d9d2e3034989	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 20V, Negative-QTOF	splash10-0fk9-1900000000-66ae383cbf96bab87f6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 40V, Negative-QTOF	splash10-0l0i-8900000000-af3311662bfd2f613fc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 10V, Positive-QTOF	splash10-0a7i-6900000000-5478c98f4b7b6878e6dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 20V, Positive-QTOF	splash10-001j-9100000000-f287777ac4850ac4dd0e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 40V, Positive-QTOF	splash10-001m-9000000000-6a02453bf7d2c24d7da1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 10V, Negative-QTOF	splash10-00di-0900000000-32a821d6dcec9c6d8f8f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 20V, Negative-QTOF	splash10-0uk9-1900000000-f57c9bb70e48c699eaea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 40V, Negative-QTOF	splash10-0udi-9000000000-e4e55ef36bed4534d199	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021115

KNApSAcK ID

Not Available

Chemspider ID

107267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

120154

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,6-Dimethyl-7-octene-2,6-diol (HMDB0041216)

MOL for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

3D MOL for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

3D SDF for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

3D-SDF for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

PDB for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

3D PDB for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

SMILES for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

INCHI for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

Structure for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

3D Structure for HMDB0041216 (2,6-Dimethyl-7-octene-2,6-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra